4-[[(R)-amino(phenyl)methyl]amino]-3-chloro-N-(1,3-thiazol-2-yl)benzenesulfonamide

C16H15ClN4O2S2 — CID 134602272

IUPAC4-[[(R)-amino(phenyl)methyl]amino]-3-chloro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESN[C@H](Nc1ccc(S(=O)(=O)Nc2nccs2)cc1Cl)c1ccccc1
InChIInChI=1S/C16H15ClN4O2S2/c17-13-10-12(25(22,23)21-16-19-8-9-24-16)6-7-14(13)20-15(18)11-4-2-1-3-5-11/h1-10,15,20H,18H2,(H,19,21)/t15-/m1/s1
InChIKeyTZTMBRNWDLOAJN-OAHLLOKOSA-N
MW394.91 g/mol
LogP3.67
Rot. Bonds6

About 4-[[(R)-amino(phenyl)methyl]amino]-3-chloro-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[[(R)-amino(phenyl)methyl]amino]-3-chloro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134602272) has the molecular formula C16H15ClN4O2S2 and a molecular weight of 394.91 g/mol. Its IUPAC name is 4-[[(R)-amino(phenyl)methyl]amino]-3-chloro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[(R)-amino(phenyl)methyl]amino]-3-chloro-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID134602272
Molecular FormulaC16H15ClN4O2S2
Molecular Weight394.91 g/mol
Exact Mass394.03
IUPAC Name4-[[(R)-amino(phenyl)methyl]amino]-3-chloro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESN[C@H](Nc1ccc(S(=O)(=O)Nc2nccs2)cc1Cl)c1ccccc1
InChIInChI=1S/C16H15ClN4O2S2/c17-13-10-12(25(22,23)21-16-19-8-9-24-16)6-7-14(13)20-15(18)11-4-2-1-3-5-11/h1-10,15,20H,18H2,(H,19,21)/t15-/m1/s1
InChIKeyTZTMBRNWDLOAJN-OAHLLOKOSA-N
XLogP3.67
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[[(R)-amino(pyridin-2-yl)methyl]amino]-3-chloro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134602241
4-[[(R)-amino(phenyl)methyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134602271
2-chloro-5-(1,3-thiazol-2-ylsulfamoyl)benzoic acid
CID 28536256
3-chloro-4-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 106031898
5-chloro-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134585370
4-chloro-3-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 106031796
3,5-dichloro-4-[1-(2-fluorophenyl)ethylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134585802
3-amino-5-chloro-4-methyl-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 29041502
4-benzylsulfonyl-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 87471470
4-[[2-(azetidin-1-yl)-1-phenylethyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 134586055
diethyl 2-[(R)-phenyl-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate
CID 166453765
5-(benzenesulfonamido)-2-chloro-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide
CID 43909921

Frequently Asked Questions

What is the IUPAC name of 4-[[(R)-amino(phenyl)methyl]amino]-3-chloro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[[(R)-amino(phenyl)methyl]amino]-3-chloro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134602272) is 4-[[(R)-amino(phenyl)methyl]amino]-3-chloro-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[(R)-amino(phenyl)methyl]amino]-3-chloro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[[(R)-amino(phenyl)methyl]amino]-3-chloro-N-(1,3-thiazol-2-yl)benzenesulfonamide is N[C@H](Nc1ccc(S(=O)(=O)Nc2nccs2)cc1Cl)c1ccccc1.
What is the InChIKey of 4-[[(R)-amino(phenyl)methyl]amino]-3-chloro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is TZTMBRNWDLOAJN-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H15ClN4O2S2/c17-13-10-12(25(22,23)21-16-19-8-9-24-16)6-7-14(13)20-15(18)11-4-2-1-3-5-11/h1-10,15,20H,18H2,(H,19,21)/t15-/m1/s1.
What are the key properties of 4-[[(R)-amino(phenyl)methyl]amino]-3-chloro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[[(R)-amino(phenyl)methyl]amino]-3-chloro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 394.91 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(R)-amino(phenyl)methyl]amino]-3-chloro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134602272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).