tert-butyl N-[2-[6-chloro-9-(4-methylphenyl)sulfonyl-3-(1,3-thiazol-2-ylamino)carbazol-1-yl]ethyl]carbamate

C29H29ClN4O4S2 — CID 171794102

About tert-butyl N-[2-[6-chloro-9-(4-methylphenyl)sulfonyl-3-(1,3-thiazol-2-ylamino)carbazol-1-yl]ethyl]carbamate

tert-butyl N-[2-[6-chloro-9-(4-methylphenyl)sulfonyl-3-(1,3-thiazol-2-ylamino)carbazol-1-yl]ethyl]carbamate (PubChem CID 171794102) has the molecular formula C29H29ClN4O4S2 and a molecular weight of 597.16 g/mol. Its IUPAC name is tert-butyl N-[2-[6-chloro-9-(4-methylphenyl)sulfonyl-3-(1,3-thiazol-2-ylamino)carbazol-1-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[6-chloro-9-(4-methylphenyl)sulfonyl-3-(1,3-thiazol-2-ylamino)carbazol-1-yl]ethyl]carbamate
• PubChem CID: 171794102
• Molecular Formula: C29H29ClN4O4S2
• Molecular Weight: 597.16 g/mol
• Exact Mass: 596.13
• IUPAC Name: tert-butyl N-[2-[6-chloro-9-(4-methylphenyl)sulfonyl-3-(1,3-thiazol-2-ylamino)carbazol-1-yl]ethyl]carbamate
• SMILES: Cc1ccc(S(=O)(=O)n2c3ccc(Cl)cc3c3cc(Nc4nccs4)cc(CCNC(=O)OC(C)(C)C)c32)cc1
• InChI: InChI=1S/C29H29ClN4O4S2/c1-18-5-8-22(9-6-18)40(36,37)34-25-10-7-20(30)16-23(25)24-17-21(33-27-31-13-14-39-27)15-19(26(24)34)11-12-32-28(35)38-29(2,3)4/h5-10,13-17H,11-12H2,1-4H3,(H,31,33)(H,32,35)
• InChIKey: MUXRRDHNFIRMDP-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.16
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[6-chloro-9-(4-methylphenyl)sulfonyl-3-(1,3-thiazol-2-ylamino)carbazol-1-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[6-chloro-9-(4-methylphenyl)sulfonyl-3-(1,3-thiazol-2-ylamino)carbazol-1-yl]ethyl]carbamate (CID 171794102) is tert-butyl N-[2-[6-chloro-9-(4-methylphenyl)sulfonyl-3-(1,3-thiazol-2-ylamino)carbazol-1-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[6-chloro-9-(4-methylphenyl)sulfonyl-3-(1,3-thiazol-2-ylamino)carbazol-1-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[6-chloro-9-(4-methylphenyl)sulfonyl-3-(1,3-thiazol-2-ylamino)carbazol-1-yl]ethyl]carbamate is Cc1ccc(S(=O)(=O)n2c3ccc(Cl)cc3c3cc(Nc4nccs4)cc(CCNC(=O)OC(C)(C)C)c32)cc1.

What is the InChIKey of tert-butyl N-[2-[6-chloro-9-(4-methylphenyl)sulfonyl-3-(1,3-thiazol-2-ylamino)carbazol-1-yl]ethyl]carbamate?

The InChIKey is MUXRRDHNFIRMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O4S2/c1-18-5-8-22(9-6-18)40(36,37)34-25-10-7-20(30)16-23(25)24-17-21(33-27-31-13-14-39-27)15-19(26(24)34)11-12-32-28(35)38-29(2,3)4/h5-10,13-17H,11-12H2,1-4H3,(H,31,33)(H,32,35).

What are the key properties of tert-butyl N-[2-[6-chloro-9-(4-methylphenyl)sulfonyl-3-(1,3-thiazol-2-ylamino)carbazol-1-yl]ethyl]carbamate?

tert-butyl N-[2-[6-chloro-9-(4-methylphenyl)sulfonyl-3-(1,3-thiazol-2-ylamino)carbazol-1-yl]ethyl]carbamate has a molecular weight of 597.16 g/mol, XLogP of 7.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[6-chloro-9-(4-methylphenyl)sulfonyl-3-(1,3-thiazol-2-ylamino)carbazol-1-yl]ethyl]carbamate is sourced from PubChem (CID 171794102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).