N-tert-butyl-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-sulfonamide

C26H31N5O4S — CID 169270297

IUPACN-tert-butyl-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-sulfonamide
SMILESCc1cc([C@@H](C)Nc2cccnc2S(=O)(=O)NC(C)(C)C)c2oc(-c3cnn(C)c3)c(C)c(=O)c2c1
InChIInChI=1S/C26H31N5O4S/c1-15-11-19(17(3)29-21-9-8-10-27-25(21)36(33,34)30-26(4,5)6)24-20(12-15)22(32)16(2)23(35-24)18-13-28-31(7)14-18/h8-14,17,29-30H,1-7H3/t17-/m1/s1
InChIKeyQUMDQGPJQAMKNA-QGZVFWFLSA-N
MW509.63 g/mol
LogP4.46
Rot. Bonds6

About N-tert-butyl-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-sulfonamide

N-tert-butyl-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-sulfonamide (PubChem CID 169270297) has the molecular formula C26H31N5O4S and a molecular weight of 509.63 g/mol. Its IUPAC name is N-tert-butyl-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-sulfonamide
PubChem CID169270297
Molecular FormulaC26H31N5O4S
Molecular Weight509.63 g/mol
Exact Mass509.21
IUPAC NameN-tert-butyl-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-sulfonamide
SMILESCc1cc([C@@H](C)Nc2cccnc2S(=O)(=O)NC(C)(C)C)c2oc(-c3cnn(C)c3)c(C)c(=O)c2c1
InChIInChI=1S/C26H31N5O4S/c1-15-11-19(17(3)29-21-9-8-10-27-25(21)36(33,34)30-26(4,5)6)24-20(12-15)22(32)16(2)23(35-24)18-13-28-31(7)14-18/h8-14,17,29-30H,1-7H3/t17-/m1/s1
InChIKeyQUMDQGPJQAMKNA-QGZVFWFLSA-N
XLogP4.46
TPSA119.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]benzonitrile
CID 170422973
3-[3-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
CID 169268849
3,6-dimethyl-2-(1-methylpyrazol-4-yl)-8-[1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]chromen-4-one
CID 169269993
6-chloro-3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-N-pyridin-2-ylsulfonylpyridine-2-carboxamide
CID 174201928
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-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-2,3-difluorobenzoic acid
CID 174167357
3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-6-fluoropyridine-2-carboxylic acid
CID 174202968
3,6-dimethyl-2-(2-methylindazol-5-yl)-8-[1-[[2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]chromen-4-one
CID 170671094
6-chloro-3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-N-methylsulfonylpyridine-2-carboxamide
CID 170414116
3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-6-fluoro-N-methylsulfonylpyridine-2-carboxamide
CID 174210497
8-[(1R)-1-[[2-(difluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169269764
[3-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]pyridine-2-carbonyl]sulfamoylcarbamic acid
CID 170339320

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-sulfonamide?
The IUPAC name of N-tert-butyl-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-sulfonamide (CID 169270297) is N-tert-butyl-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-sulfonamide.
What is the SMILES notation for N-tert-butyl-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-sulfonamide?
The canonical SMILES for N-tert-butyl-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-sulfonamide is Cc1cc([C@@H](C)Nc2cccnc2S(=O)(=O)NC(C)(C)C)c2oc(-c3cnn(C)c3)c(C)c(=O)c2c1.
What is the InChIKey of N-tert-butyl-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-sulfonamide?
The InChIKey is QUMDQGPJQAMKNA-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H31N5O4S/c1-15-11-19(17(3)29-21-9-8-10-27-25(21)36(33,34)30-26(4,5)6)24-20(12-15)22(32)16(2)23(35-24)18-13-28-31(7)14-18/h8-14,17,29-30H,1-7H3/t17-/m1/s1.
What are the key properties of N-tert-butyl-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-sulfonamide?
N-tert-butyl-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-sulfonamide has a molecular weight of 509.63 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-sulfonamide is sourced from PubChem (CID 169270297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).