3-[4-[[(2S)-2-(methanesulfonamido)propyl]amino]-6-methylindazol-1-yl]-N-propan-2-ylbenzamide

C22H29N5O3S — CID 53324954

IUPAC3-[4-[[(2S)-2-(methanesulfonamido)propyl]amino]-6-methylindazol-1-yl]-N-propan-2-ylbenzamide
SMILESCc1cc(NC[C@H](C)NS(C)(=O)=O)c2cnn(-c3cccc(C(=O)NC(C)C)c3)c2c1
InChIInChI=1S/C22H29N5O3S/c1-14(2)25-22(28)17-7-6-8-18(11-17)27-21-10-15(3)9-20(19(21)13-24-27)23-12-16(4)26-31(5,29)30/h6-11,13-14,16,23,26H,12H2,1-5H3,(H,25,28)/t16-/m0/s1
InChIKeyCJXNMAIIHSGYMS-INIZCTEOSA-N
MW443.57 g/mol
LogP2.82
Rot. Bonds8

About 3-[4-[[(2S)-2-(methanesulfonamido)propyl]amino]-6-methylindazol-1-yl]-N-propan-2-ylbenzamide

3-[4-[[(2S)-2-(methanesulfonamido)propyl]amino]-6-methylindazol-1-yl]-N-propan-2-ylbenzamide (PubChem CID 53324954) has the molecular formula C22H29N5O3S and a molecular weight of 443.57 g/mol. Its IUPAC name is 3-[4-[[(2S)-2-(methanesulfonamido)propyl]amino]-6-methylindazol-1-yl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[4-[[(2S)-2-(methanesulfonamido)propyl]amino]-6-methylindazol-1-yl]-N-propan-2-ylbenzamide
PubChem CID53324954
Molecular FormulaC22H29N5O3S
Molecular Weight443.57 g/mol
Exact Mass443.20
IUPAC Name3-[4-[[(2S)-2-(methanesulfonamido)propyl]amino]-6-methylindazol-1-yl]-N-propan-2-ylbenzamide
SMILESCc1cc(NC[C@H](C)NS(C)(=O)=O)c2cnn(-c3cccc(C(=O)NC(C)C)c3)c2c1
InChIInChI=1S/C22H29N5O3S/c1-14(2)25-22(28)17-7-6-8-18(11-17)27-21-10-15(3)9-20(19(21)13-24-27)23-12-16(4)26-31(5,29)30/h6-11,13-14,16,23,26H,12H2,1-5H3,(H,25,28)/t16-/m0/s1
InChIKeyCJXNMAIIHSGYMS-INIZCTEOSA-N
XLogP2.82
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2S)-2-(methanesulfonamido)propyl]amino]-6-methylindazol-1-yl]-N-propan-2-ylbenzamide?
The IUPAC name of 3-[4-[[(2S)-2-(methanesulfonamido)propyl]amino]-6-methylindazol-1-yl]-N-propan-2-ylbenzamide (CID 53324954) is 3-[4-[[(2S)-2-(methanesulfonamido)propyl]amino]-6-methylindazol-1-yl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[4-[[(2S)-2-(methanesulfonamido)propyl]amino]-6-methylindazol-1-yl]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[4-[[(2S)-2-(methanesulfonamido)propyl]amino]-6-methylindazol-1-yl]-N-propan-2-ylbenzamide is Cc1cc(NC[C@H](C)NS(C)(=O)=O)c2cnn(-c3cccc(C(=O)NC(C)C)c3)c2c1.
What is the InChIKey of 3-[4-[[(2S)-2-(methanesulfonamido)propyl]amino]-6-methylindazol-1-yl]-N-propan-2-ylbenzamide?
The InChIKey is CJXNMAIIHSGYMS-INIZCTEOSA-N. The full InChI is InChI=1S/C22H29N5O3S/c1-14(2)25-22(28)17-7-6-8-18(11-17)27-21-10-15(3)9-20(19(21)13-24-27)23-12-16(4)26-31(5,29)30/h6-11,13-14,16,23,26H,12H2,1-5H3,(H,25,28)/t16-/m0/s1.
What are the key properties of 3-[4-[[(2S)-2-(methanesulfonamido)propyl]amino]-6-methylindazol-1-yl]-N-propan-2-ylbenzamide?
3-[4-[[(2S)-2-(methanesulfonamido)propyl]amino]-6-methylindazol-1-yl]-N-propan-2-ylbenzamide has a molecular weight of 443.57 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(2S)-2-(methanesulfonamido)propyl]amino]-6-methylindazol-1-yl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 53324954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).