3-[[(1R)-1-[3-(1-amino-3-oxoprop-1-en-2-yl)-6-methyl-4-oxo-2-phenylchromen-8-yl]ethyl]amino]-6-chloropyridine-2-sulfonamide

C26H23ClN4O5S — CID 174153195

IUPAC3-[[(1R)-1-[3-(1-amino-3-oxoprop-1-en-2-yl)-6-methyl-4-oxo-2-phenylchromen-8-yl]ethyl]amino]-6-chloropyridine-2-sulfonamide
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)nc2S(N)(=O)=O)c2oc(-c3ccccc3)c(C(C=O)=CN)c(=O)c2c1
InChIInChI=1S/C26H23ClN4O5S/c1-14-10-18(15(2)30-20-8-9-21(27)31-26(20)37(29,34)35)25-19(11-14)23(33)22(17(12-28)13-32)24(36-25)16-6-4-3-5-7-16/h3-13,15,30H,28H2,1-2H3,(H2,29,34,35)/t15-/m1/s1
InChIKeyAIDIDPXNXDGXFN-OAHLLOKOSA-N
MW539.01 g/mol
LogP4.14
Rot. Bonds7

About 3-[[(1R)-1-[3-(1-amino-3-oxoprop-1-en-2-yl)-6-methyl-4-oxo-2-phenylchromen-8-yl]ethyl]amino]-6-chloropyridine-2-sulfonamide

3-[[(1R)-1-[3-(1-amino-3-oxoprop-1-en-2-yl)-6-methyl-4-oxo-2-phenylchromen-8-yl]ethyl]amino]-6-chloropyridine-2-sulfonamide (PubChem CID 174153195) has the molecular formula C26H23ClN4O5S and a molecular weight of 539.01 g/mol. Its IUPAC name is 3-[[(1R)-1-[3-(1-amino-3-oxoprop-1-en-2-yl)-6-methyl-4-oxo-2-phenylchromen-8-yl]ethyl]amino]-6-chloropyridine-2-sulfonamide.

Molecular Properties

Compound Name3-[[(1R)-1-[3-(1-amino-3-oxoprop-1-en-2-yl)-6-methyl-4-oxo-2-phenylchromen-8-yl]ethyl]amino]-6-chloropyridine-2-sulfonamide
PubChem CID174153195
Molecular FormulaC26H23ClN4O5S
Molecular Weight539.01 g/mol
Exact Mass538.11
IUPAC Name3-[[(1R)-1-[3-(1-amino-3-oxoprop-1-en-2-yl)-6-methyl-4-oxo-2-phenylchromen-8-yl]ethyl]amino]-6-chloropyridine-2-sulfonamide
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)nc2S(N)(=O)=O)c2oc(-c3ccccc3)c(C(C=O)=CN)c(=O)c2c1
InChIInChI=1S/C26H23ClN4O5S/c1-14-10-18(15(2)30-20-8-9-21(27)31-26(20)37(29,34)35)25-19(11-14)23(33)22(17(12-28)13-32)24(36-25)16-6-4-3-5-7-16/h3-13,15,30H,28H2,1-2H3,(H2,29,34,35)/t15-/m1/s1
InChIKeyAIDIDPXNXDGXFN-OAHLLOKOSA-N
XLogP4.14
TPSA158.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.01
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[[(1R)-1-[3-(1-amino-3-oxoprop-1-en-2-yl)-6-methyl-4-oxo-2-phenylchromen-8-yl]ethyl]amino]-6-chloropyridine-2-sulfonamide with MolForge

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Related Compounds

6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N-methoxypyridine-2-carboxamide
CID 169270791
6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-N-methylsulfonylpyridine-2-carboxamide
CID 169269012
6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-N-hydroxypyridine-2-carboxamide
CID 169269774
6-chloro-3-[1-(3-cyano-6-methyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-N-methylsulfonylpyridine-2-carboxamide
CID 169268780
6-chloro-3-[[(1R)-1-[6-methyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-sulfonamide
CID 170417935
8-[(1R)-1-[(2-chloro-6-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 174170947
6-chloro-3-[[(1R)-1-[6-methyl-3-(1,2-oxazol-4-yl)-4-oxo-2-phenylchromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide
CID 170419701
3-[1-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxamide
CID 169269766
N-[[6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethyl]amino]-2-pyridinyl]sulfonyl]acetamide
CID 169270864
N-tert-butyl-6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethyl]amino]pyridine-2-sulfonamide
CID 170421589
6-chloro-3-[[(1R)-1-[6-methyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-sulfonamide
CID 170417983
6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)methyl]pyridine-2-carboxamide
CID 170671105

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-[3-(1-amino-3-oxoprop-1-en-2-yl)-6-methyl-4-oxo-2-phenylchromen-8-yl]ethyl]amino]-6-chloropyridine-2-sulfonamide?
The IUPAC name of 3-[[(1R)-1-[3-(1-amino-3-oxoprop-1-en-2-yl)-6-methyl-4-oxo-2-phenylchromen-8-yl]ethyl]amino]-6-chloropyridine-2-sulfonamide (CID 174153195) is 3-[[(1R)-1-[3-(1-amino-3-oxoprop-1-en-2-yl)-6-methyl-4-oxo-2-phenylchromen-8-yl]ethyl]amino]-6-chloropyridine-2-sulfonamide.
What is the SMILES notation for 3-[[(1R)-1-[3-(1-amino-3-oxoprop-1-en-2-yl)-6-methyl-4-oxo-2-phenylchromen-8-yl]ethyl]amino]-6-chloropyridine-2-sulfonamide?
The canonical SMILES for 3-[[(1R)-1-[3-(1-amino-3-oxoprop-1-en-2-yl)-6-methyl-4-oxo-2-phenylchromen-8-yl]ethyl]amino]-6-chloropyridine-2-sulfonamide is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2S(N)(=O)=O)c2oc(-c3ccccc3)c(C(C=O)=CN)c(=O)c2c1.
What is the InChIKey of 3-[[(1R)-1-[3-(1-amino-3-oxoprop-1-en-2-yl)-6-methyl-4-oxo-2-phenylchromen-8-yl]ethyl]amino]-6-chloropyridine-2-sulfonamide?
The InChIKey is AIDIDPXNXDGXFN-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H23ClN4O5S/c1-14-10-18(15(2)30-20-8-9-21(27)31-26(20)37(29,34)35)25-19(11-14)23(33)22(17(12-28)13-32)24(36-25)16-6-4-3-5-7-16/h3-13,15,30H,28H2,1-2H3,(H2,29,34,35)/t15-/m1/s1.
What are the key properties of 3-[[(1R)-1-[3-(1-amino-3-oxoprop-1-en-2-yl)-6-methyl-4-oxo-2-phenylchromen-8-yl]ethyl]amino]-6-chloropyridine-2-sulfonamide?
3-[[(1R)-1-[3-(1-amino-3-oxoprop-1-en-2-yl)-6-methyl-4-oxo-2-phenylchromen-8-yl]ethyl]amino]-6-chloropyridine-2-sulfonamide has a molecular weight of 539.01 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-[3-(1-amino-3-oxoprop-1-en-2-yl)-6-methyl-4-oxo-2-phenylchromen-8-yl]ethyl]amino]-6-chloropyridine-2-sulfonamide is sourced from PubChem (CID 174153195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).