2-(cyclopropylmethylsulfonyl)-4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]phenol

C19H21N5O4S — CID 10136592

IUPAC2-(cyclopropylmethylsulfonyl)-4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]phenol
SMILESCc1cc(Nc2nn[nH]n2)cc(C)c1Oc1ccc(O)c(S(=O)(=O)CC2CC2)c1
InChIInChI=1S/C19H21N5O4S/c1-11-7-14(20-19-21-23-24-22-19)8-12(2)18(11)28-15-5-6-16(25)17(9-15)29(26,27)10-13-3-4-13/h5-9,13,25H,3-4,10H2,1-2H3,(H2,20,21,22,23,24)
InChIKeyKVLQWLJSHOTWRP-UHFFFAOYSA-N
MW415.48 g/mol
LogP3.24
Rot. Bonds7

About 2-(cyclopropylmethylsulfonyl)-4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]phenol

2-(cyclopropylmethylsulfonyl)-4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]phenol (PubChem CID 10136592) has the molecular formula C19H21N5O4S and a molecular weight of 415.48 g/mol. Its IUPAC name is 2-(cyclopropylmethylsulfonyl)-4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]phenol.

Molecular Properties

Compound Name2-(cyclopropylmethylsulfonyl)-4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]phenol
PubChem CID10136592
Molecular FormulaC19H21N5O4S
Molecular Weight415.48 g/mol
Exact Mass415.13
IUPAC Name2-(cyclopropylmethylsulfonyl)-4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]phenol
SMILESCc1cc(Nc2nn[nH]n2)cc(C)c1Oc1ccc(O)c(S(=O)(=O)CC2CC2)c1
InChIInChI=1S/C19H21N5O4S/c1-11-7-14(20-19-21-23-24-22-19)8-12(2)18(11)28-15-5-6-16(25)17(9-15)29(26,27)10-13-3-4-13/h5-9,13,25H,3-4,10H2,1-2H3,(H2,20,21,22,23,24)
InChIKeyKVLQWLJSHOTWRP-UHFFFAOYSA-N
XLogP3.24
TPSA130.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethylsulfonyl)-4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]phenol?
The IUPAC name of 2-(cyclopropylmethylsulfonyl)-4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]phenol (CID 10136592) is 2-(cyclopropylmethylsulfonyl)-4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]phenol.
What is the SMILES notation for 2-(cyclopropylmethylsulfonyl)-4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]phenol?
The canonical SMILES for 2-(cyclopropylmethylsulfonyl)-4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]phenol is Cc1cc(Nc2nn[nH]n2)cc(C)c1Oc1ccc(O)c(S(=O)(=O)CC2CC2)c1.
What is the InChIKey of 2-(cyclopropylmethylsulfonyl)-4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]phenol?
The InChIKey is KVLQWLJSHOTWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4S/c1-11-7-14(20-19-21-23-24-22-19)8-12(2)18(11)28-15-5-6-16(25)17(9-15)29(26,27)10-13-3-4-13/h5-9,13,25H,3-4,10H2,1-2H3,(H2,20,21,22,23,24).
What are the key properties of 2-(cyclopropylmethylsulfonyl)-4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]phenol?
2-(cyclopropylmethylsulfonyl)-4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]phenol has a molecular weight of 415.48 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethylsulfonyl)-4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]phenol is sourced from PubChem (CID 10136592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).