2-[(4-chloronaphthalen-1-yl)sulfonylamino]-N,N'-di(propan-2-yl)pentanediamide

C21H28ClN3O4S — CID 46205709

IUPAC2-[(4-chloronaphthalen-1-yl)sulfonylamino]-N,N'-di(propan-2-yl)pentanediamide
SMILESCC(C)NC(=O)CCC(NS(=O)(=O)c1ccc(Cl)c2ccccc12)C(=O)NC(C)C
InChIInChI=1S/C21H28ClN3O4S/c1-13(2)23-20(26)12-10-18(21(27)24-14(3)4)25-30(28,29)19-11-9-17(22)15-7-5-6-8-16(15)19/h5-9,11,13-14,18,25H,10,12H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyBWYSWTMFHOATOM-UHFFFAOYSA-N
MW453.99 g/mol
LogP2.97
Rot. Bonds9

About 2-[(4-chloronaphthalen-1-yl)sulfonylamino]-N,N'-di(propan-2-yl)pentanediamide

2-[(4-chloronaphthalen-1-yl)sulfonylamino]-N,N'-di(propan-2-yl)pentanediamide (PubChem CID 46205709) has the molecular formula C21H28ClN3O4S and a molecular weight of 453.99 g/mol. Its IUPAC name is 2-[(4-chloronaphthalen-1-yl)sulfonylamino]-N,N'-di(propan-2-yl)pentanediamide.

Molecular Properties

Compound Name2-[(4-chloronaphthalen-1-yl)sulfonylamino]-N,N'-di(propan-2-yl)pentanediamide
PubChem CID46205709
Molecular FormulaC21H28ClN3O4S
Molecular Weight453.99 g/mol
Exact Mass453.15
IUPAC Name2-[(4-chloronaphthalen-1-yl)sulfonylamino]-N,N'-di(propan-2-yl)pentanediamide
SMILESCC(C)NC(=O)CCC(NS(=O)(=O)c1ccc(Cl)c2ccccc12)C(=O)NC(C)C
InChIInChI=1S/C21H28ClN3O4S/c1-13(2)23-20(26)12-10-18(21(27)24-14(3)4)25-30(28,29)19-11-9-17(22)15-7-5-6-8-16(15)19/h5-9,11,13-14,18,25H,10,12H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyBWYSWTMFHOATOM-UHFFFAOYSA-N
XLogP2.97
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.99
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(2-chloro-5-methylphenyl)sulfonylamino]-N,N'-di(propan-2-yl)pentanediamide
CID 25199185
2-[(4-bromonaphthalen-1-yl)sulfonylamino]-N,N'-dimethylpentanediamide
CID 46206031
4-chloro-N-(1-phenylethyl)naphthalene-1-sulfonamide
CID 91670103
(2S)-N,N'-dibenzyl-2-[(3,4-dichlorophenyl)sulfonylamino]pentanediamide
CID 25197369
2-(naphthalen-1-ylsulfonylamino)-N-(1-phenylethyl)pentanamide
CID 42703154
(2S)-2-[(2,5-dichlorophenyl)sulfonylamino]-N,N'-bis(2-methylpropyl)pentanediamide
CID 25199435
2-[(4-aminonaphthalen-1-yl)sulfonylamino]pentanedioic acid
CID 68818458
(2S)-2-[(2-chlorophenyl)sulfonylamino]-2-phenyl-N-propan-2-ylacetamide
CID 110286720
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-propan-2-ylpropanamide
CID 43870877
N-(1-aminoethyl)-5-chloronaphthalene-1-sulfonamide;hydrochloride
CID 176652757
(2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[(2S)-4-carboxy-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]pentanedioic acid
CID 101017269
2-[(2,5-dichlorophenyl)sulfonylamino]-N,N'-dihexylpentanediamide
CID 44565357

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloronaphthalen-1-yl)sulfonylamino]-N,N'-di(propan-2-yl)pentanediamide?
The IUPAC name of 2-[(4-chloronaphthalen-1-yl)sulfonylamino]-N,N'-di(propan-2-yl)pentanediamide (CID 46205709) is 2-[(4-chloronaphthalen-1-yl)sulfonylamino]-N,N'-di(propan-2-yl)pentanediamide.
What is the SMILES notation for 2-[(4-chloronaphthalen-1-yl)sulfonylamino]-N,N'-di(propan-2-yl)pentanediamide?
The canonical SMILES for 2-[(4-chloronaphthalen-1-yl)sulfonylamino]-N,N'-di(propan-2-yl)pentanediamide is CC(C)NC(=O)CCC(NS(=O)(=O)c1ccc(Cl)c2ccccc12)C(=O)NC(C)C.
What is the InChIKey of 2-[(4-chloronaphthalen-1-yl)sulfonylamino]-N,N'-di(propan-2-yl)pentanediamide?
The InChIKey is BWYSWTMFHOATOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O4S/c1-13(2)23-20(26)12-10-18(21(27)24-14(3)4)25-30(28,29)19-11-9-17(22)15-7-5-6-8-16(15)19/h5-9,11,13-14,18,25H,10,12H2,1-4H3,(H,23,26)(H,24,27).
What are the key properties of 2-[(4-chloronaphthalen-1-yl)sulfonylamino]-N,N'-di(propan-2-yl)pentanediamide?
2-[(4-chloronaphthalen-1-yl)sulfonylamino]-N,N'-di(propan-2-yl)pentanediamide has a molecular weight of 453.99 g/mol, XLogP of 2.97, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloronaphthalen-1-yl)sulfonylamino]-N,N'-di(propan-2-yl)pentanediamide is sourced from PubChem (CID 46205709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).